36 citations · 51 across the 3 of their papers we have counts for
3 papers
Predicting outcomes of catalytic reactions using machine learning
Trevor David Rhone, Robert Hoyt, Christopher R. O'Connor +4
Predicting the outcome of a chemical reaction using efficient computational models can be used to develop high-throughput screening techniques. This can significantly reduce the nu…
Accurate formation energies of charged defects in solids: a systematic approach
Dmitry Vinichenko, M. Gokhan Sensoy, Cynthia M. Friend +1
Defects on surfaces of semiconductors have a strong effect on their reactivity and catalytic properties. The concentration of different charge states of defects is determined by th…
Dinitrosyl formation as an intermediate stage of the reduction of NO in the presence of MoO_3
I. N. Remediakis, E. Kaxiras, M. Chen +1
We present first-principles calculations in the framework of density-functional theory and the pseudopotential approach, aiming to model the intermediate stages of the reduction of…